CID 15579854

286442-89-5

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1(CC(=O)C1)C(=O)O

InChI

InChI=1S/C6H8O3/c1-6(5(8)9)2-4(7)3-6/h2-3H2,1H3,(H,8,9)

InChIKey

GURNKGAMQJTVCQ-UHFFFAOYSA-N

Compound name

1-methyl-3-oxocyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 128.04735 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	129.054626	122.9
[M+Na]+	151.036568	129.8
[M-H]-	127.040074	125.8
[M+NH4]+	146.081173	139.7
[M+K]+	167.010508	132.4
[M+H-H2O]+	111.044610	114.9
[M+HCOO]-	173.045551	143.5
[M+CH3COO]-	187.061201	171.9
[M+Na-2H]-	149.022016	128.4
[M]+	128.04680142	131.0
[M]-	128.04789858	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe